Oxidative ability of organic iodine(iii) reagents: a theoretical assessment

Oxidative ability of organic iodine(iii) reagents: a theoretical assessment Full article

Journal

New Journal of Chemistry
ISSN: 1369-9261 , E-ISSN: 1144-0546

Output data

Year: 2020, Volume: 44, Number: 17, Pages: 7051-7057 Pages count : 7 DOI: 10.1039/d0nj00837k

Authors

Radzhabov Maxim R. ¹ , Sheremetev Aleksei B. ¹ , Pivina Tatyana S. ¹

Affiliations

1	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Prospect, Moscow, Russian Federation

Computational prediction of the oxidative ability of hypervalent iodine reagents has been performed based on redox potentials, calculated at the B3LYP/6-311+G(d,p) level of theory with the SDD ECP46MDF pseudopotential and its adapted basis set for the iodine atom. It was shown that the main factor determining the power of Ar-I(L)2 as an oxidative reagent is the nature of the ligands at the iodine atom. The presence of strong electron-withdrawing substituents in the aromatic ring, as well as the use of a highly polar solvent, provides an increase in the oxidative ability of Ar-I(L)2.

Radzhabov M.R. , Sheremetev A.B. , Pivina T.S.
Oxidative ability of organic iodine(iii) reagents: a theoretical assessment
New Journal of Chemistry. 2020. V.44. N17. P.7051-7057. DOI: 10.1039/d0nj00837k WOS Scopus OpenAlex

Web of science:	WOS:000532252100040
Scopus:	2-s2.0-85084468877
OpenAlex:	W3013827180

DB	Citing
OpenAlex	24
Scopus	21
Web of science	20